MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00073984

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H15ClN2O2/c1-11-6-5-7-13(10-11)20-18(22)16-12(2)23-21-17(16)14-8-3-4-9-15(14)19/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.16 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.918	SlogP: 4.86414	Reactive groups: 0

Topological Properties
Globularity: 0.154679	Sterimol/B1: 2.97604	Sterimol/B2: 4.42559	Sterimol/B3: 5.1909
Sterimol/B4: 8.06691	Sterimol/L: 13.4359

Surface and Volume Properties
Accessible surface: 565.489	Positive charged surface: 274.135	Negative charged surface: 291.354	Volume: 302.125
Hydrophobic surface: 519.082	Hydrophilic surface: 46.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.